6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine-3-carboxylic acid

• ChemBase ID: 493432
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1ncc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H15N3O3/c1-23-15-5-2-12(3-6-15)10-20-11-14(9-19-20)16-7-4-13(8-18-16)17(21)22/h2-9,11H,10H2,1H3,(H,21,22)
• InChIKey: VULROSVJWLRRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridine-3-carboxylic acid
• Synonyms: 6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.768028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66903657
• LogD (pH = 7.4): -0.85283774
• Log P: 2.29807
• Molar Refractivity: 95.9007 cm^3
• Polarizability: 33.38954 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.02
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5